3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
5.6019 1.1565 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 -1.4919 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 -0.1303 -2.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 -1.7716 1.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 1.7889 0.3881 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8620 -1.4605 0.6752 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 0.3879 0.8863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9933 -0.4476 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 0.1331 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4360 1.6321 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2610 2.3975 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -0.1509 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 2.6069 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 0.6174 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 2.0998 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.6627 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -0.2616 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 2.2675 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 -1.5587 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 -0.0864 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 -1.3677 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 -0.7519 -1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 -2.6889 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 2.8346 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8983 -1.2088 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3888 -2.4892 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 1.6329 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 -2.1566 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4266 -0.8696 -3.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 0.3750 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 -0.5072 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -1.4804 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 0.0563 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 1.7539 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 3.4362 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 2.4317 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 2.5970 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 3.6516 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 2.5760 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 2.3886 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 -2.2443 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 2.2623 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -1.3256 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 -3.6865 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5149 3.2761 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 2.8683 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 -1.0864 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0535 -3.3471 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 1.5895 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3054 1.0467 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9410 2.6743 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3497 -3.1824 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5575 -2.1871 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8715 -1.6029 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 -0.8899 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -1.8897 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 -0.3724 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 21 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 24 2 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 25 2 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1
4.3 InChlKey
JGZKIGWXPPFMRG-CYSPOEIOSA-N
4.4 Canonical SMILES
COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4OC)C(=O)OC
4.5 lsomeric SMILES
CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 美丽帽柱木 |
Beautiful Mitragyna |
Mitragyna speciosa |
7. 相关靶点
8. 相关疾病
